GENERAL INFO

Title: 000243296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -668.217903245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9692 -0.0018 -0.3372 1.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2849 -96.4038 -89.3416 -0.0217 -4.5987 0.0456

JOB |

Energies

Energy Value Units
SCF Done: -668.217902560 Eh
Zero-point correction 0.201980 Eh
Thermal correction to Energy 0.214883 Eh
Thermal correction to Enthalpy 0.215828 Eh
Thermal correction to Gibbs Free Energy 0.160048 Eh
Sum of electronic and zero-point Energies -668.015922 Eh
Sum of electronic and thermal Energies -668.003019 Eh
Sum of electronic and thermal Enthalpies -668.002075 Eh
Sum of electronic and thermal Free Energies -668.057854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9709 0.0003 0.3322 1.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2712 -96.4041 -89.3863 0.0005 -4.4814 0.0077

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